1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid

C27H26N2O4 — CID 44539086

IUPAC1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid
SMILESCOc1ccc(C(=O)NCCCCn2cc(-c3ccccc3)c3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C27H26N2O4/c1-33-22-12-9-20(10-13-22)26(30)28-15-5-6-16-29-18-24(19-7-3-2-4-8-19)23-14-11-21(27(31)32)17-25(23)29/h2-4,7-14,17-18H,5-6,15-16H2,1H3,(H,28,30)(H,31,32)
InChIKeyHJNIOBUHHILCRH-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.23
Rot. Bonds9

About 1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid

1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid (PubChem CID 44539086) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid
PubChem CID44539086
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid
SMILESCOc1ccc(C(=O)NCCCCn2cc(-c3ccccc3)c3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C27H26N2O4/c1-33-22-12-9-20(10-13-22)26(30)28-15-5-6-16-29-18-24(19-7-3-2-4-8-19)23-14-11-21(27(31)32)17-25(23)29/h2-4,7-14,17-18H,5-6,15-16H2,1H3,(H,28,30)(H,31,32)
InChIKeyHJNIOBUHHILCRH-UHFFFAOYSA-N
XLogP5.23
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate
CID 69005481
4-methoxy-N-(4-methoxybutyl)benzamide
CID 110417955
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-phenylbenzamide
CID 41277718
4-methoxy-N-pentylbenzamide
CID 3113360
4-methoxy-N-(4-methoxybutyl)-3-phenylbenzamide
CID 49326379
4-methoxy-N-nonylbenzamide
CID 3557385
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
CID 69001814
N-(7,7-dimethyloctyl)-4-methoxybenzamide
CID 168820142
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-methylindole-2-carboxamide
CID 29130862
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid?
The IUPAC name of 1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid (CID 44539086) is 1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid.
What is the SMILES notation for 1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid?
The canonical SMILES for 1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid is COc1ccc(C(=O)NCCCCn2cc(-c3ccccc3)c3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of 1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid?
The InChIKey is HJNIOBUHHILCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-33-22-12-9-20(10-13-22)26(30)28-15-5-6-16-29-18-24(19-7-3-2-4-8-19)23-14-11-21(27(31)32)17-25(23)29/h2-4,7-14,17-18H,5-6,15-16H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid?
1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid is sourced from PubChem (CID 44539086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).